4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid

C20H26O6S2 — CID 87104510

IUPAC4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
SMILESCCCCC(Cc1cc(C)ccc1S(=O)(=O)O)c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H26O6S2/c1-4-5-6-16(18-12-15(3)8-10-20(18)28(24,25)26)13-17-11-14(2)7-9-19(17)27(21,22)23/h7-12,16H,4-6,13H2,1-3H3,(H,21,22,23)(H,24,25,26)
InChIKeyHVUPMQDMIPQANB-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.31
Rot. Bonds8

About 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid

4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid (PubChem CID 87104510) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
PubChem CID87104510
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
SMILESCCCCC(Cc1cc(C)ccc1S(=O)(=O)O)c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H26O6S2/c1-4-5-6-16(18-12-15(3)8-10-20(18)28(24,25)26)13-17-11-14(2)7-9-19(17)27(21,22)23/h7-12,16H,4-6,13H2,1-3H3,(H,21,22,23)(H,24,25,26)
InChIKeyHVUPMQDMIPQANB-UHFFFAOYSA-N
XLogP4.31
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
azane;2-hexan-3-yl-4-methylbenzenesulfonic acid
CID 87674725
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid (CID 87104510) is 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid is CCCCC(Cc1cc(C)ccc1S(=O)(=O)O)c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid?
The InChIKey is HVUPMQDMIPQANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-4-5-6-16(18-12-15(3)8-10-20(18)28(24,25)26)13-17-11-14(2)7-9-19(17)27(21,22)23/h7-12,16H,4-6,13H2,1-3H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid?
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid has a molecular weight of 426.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid is sourced from PubChem (CID 87104510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).